Crystallography Open Database

Information card for entry 4513639

Preview

Coordinates	4513639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H39 Cu N6 O47 P W12
Calculated formula	C35 H37 Cu N6 O47 P W12
Title of publication	Anion−π Interaction-Directed Assembly of Polyoxometalate-Based Host‒Guest Compounds and Its Contribution to Photochromism
Authors of publication	Liao, Jian-Zhen; Wu, Xiao-Yuan; Yong, Jian-Ping; Zhang, Hai-Long; Yang, Wen-Bing; Yu, Rongmin; Lu, Can-Zhong
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	4952
a	16.1091 ± 0.0008 Å
b	24.0118 ± 0.0017 Å
c	30.5833 ± 0.0016 Å
α	90°
β	96.215 ± 0.005°
γ	90°
Cell volume	11760.4 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1605
Residual factor for significantly intense reflections	0.0899
Weighted residual factors for significantly intense reflections	0.1921
Weighted residual factors for all reflections included in the refinement	0.2154
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513639.cif
170034	2015-11-06	cif/ Updating files of 4513638, 4513639 Original log message: Adding full bibliography for 4513638--4513639.cif.	4513639.cif
158287	2015-09-25	cif/ Adding structures of 4513639 via cif-deposit CGI script.	4513639.cif